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DOE OSTI2020

Materials Data on Pr(BC)2 by Materials Project

PrB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight equivalent C2- atoms. All Pr–C bond lengths are 2.81 Å. B is bonded in a distorted trigonal planar geometry to three equivalent C2- atoms. There is one shorter (1.54 Å) and two longer (1.62 Å) B–C bond length. C2- is bonded in a 3-coordinate geometry to four equivalent Pr4+ and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(BC)2 by Materials Project

PrB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent C2- atoms. All Pr–C bond lengths are 2.83 Å. B is bonded in a 2-coordinate geometry to one B and two equivalent C2- atoms. The B–B bond length is 1.66 Å. Both B–C bond lengths are 1.62 Å. C2- is bonded in a 2-coordinate geometry to four equivalent Pr4+, two equivalent B, and one C2- atom. The C–C bond length is 1.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2BC by Materials Project

Pr2BC crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Pr2BC sheet oriented in the (2, 0, -1) direction. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to three equivalent C3- atoms. There are one shorter (2.48 Å) and two longer (2.60 Å) Pr–C bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to four equivalent B3- and two equivalent C3- atoms. There are two shorter (2.74 Å) and two longer (2.94 Å) Pr–B bond lengths. Both Pr–C bond lengths are 2.63 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pr3+ and one C3- atom. The B–C bond length is 1.50 Å. C3- is bonded to five Pr3+ and one B3- atom to form distorted edge-sharing CPr5B octahedra.

36 MATERIALS SCIENCE↗